Crystallography Open Database

Information card for entry 2006379

2006378 << 2006379 >> 2006380

Preview

Coordinates	2006379.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(1,8-naphthalenedicarboximido)benzonitrile, or N-(3-benzonitrile)-1,8-naphthalimide or strict IUPAC name 3-(1,3-dioxo-2,3-dihydro-1H-naphtho-[1,8-cd]- azin-2yl)benzonitrile
Formula	C19 H10 N2 O2
Calculated formula	C19 H10 N2 O2
SMILES	O=C1c2cccc3cccc(c23)C(=O)N1c1cc(C#N)ccc1
Title of publication	3-(1,8-Naphthalenedicarboximido)benzonitrile [or <i>N</i>-(3-Cyanophenyl)-1,8-naphthalimide], C~19~H~10~N~2~O~2~
Authors of publication	Batchelor, Rhys A.; Hunter, Christopher A.; Simpson, Jim
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	8
Pages of publication	1117 - 1119
a	14.997 ± 0.006 Å
b	12.898 ± 0.009 Å
c	14.743 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	2852 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1431
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for all reflections	0.1626
Weighted residual factors for significantly intense reflections	0.1373
Goodness-of-fit parameter for all reflections	0.926
Goodness-of-fit parameter for significantly intense reflections	1.208
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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